bis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide

C59H72F12N6O6 — CID 87377616

IUPACbis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
SMILESCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1.O=C(NC1COCCC1N1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1.O=C(NC1COCCC1N1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/2C20H25F3N2O2.C19H22F6N2O2/c2*21-20(22,23)14-5-6-15(16(11-14)13-3-4-13)19(26)24-17-12-27-10-7-18(17)25-8-1-2-9-25;1-11-8-12(18(20,21)22)9-13(19(23,24)25)16(11)17(28)26-14-10-29-7-4-15(14)27-5-2-3-6-27/h2*5-6,11,13,17-18H,1-4,7-10,12H2,(H,24,26);8-9,14-15H,2-7,10H2,1H3,(H,26,28)/t;;14-,15-/m..0/s1
InChIKeyUQFCONJOYIZKDZ-IHHVMXMDSA-N
MW1189.24 g/mol
LogP11.15
Rot. Bonds11

About bis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide

bis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide (PubChem CID 87377616) has the molecular formula C59H72F12N6O6 and a molecular weight of 1189.24 g/mol. Its IUPAC name is bis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound Namebis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
PubChem CID87377616
Molecular FormulaC59H72F12N6O6
Molecular Weight1189.24 g/mol
Exact Mass1188.53
IUPAC Namebis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
SMILESCc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1.O=C(NC1COCCC1N1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1.O=C(NC1COCCC1N1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/2C20H25F3N2O2.C19H22F6N2O2/c2*21-20(22,23)14-5-6-15(16(11-14)13-3-4-13)19(26)24-17-12-27-10-7-18(17)25-8-1-2-9-25;1-11-8-12(18(20,21)22)9-13(19(23,24)25)16(11)17(28)26-14-10-29-7-4-15(14)27-5-2-3-6-27/h2*5-6,11,13,17-18H,1-4,7-10,12H2,(H,24,26);8-9,14-15H,2-7,10H2,1H3,(H,26,28)/t;;14-,15-/m..0/s1
InChIKeyUQFCONJOYIZKDZ-IHHVMXMDSA-N
XLogP11.15
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001189.24
LogP ≤ 511.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-methyl-N-[(3S,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 53339572
2-cyclopropyl-N-[(3S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 90290997
2,6-dimethyl-N-[(4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 162560705
2-cyclopropyl-N-[4-(4-oxopiperidin-1-yl)oxan-3-yl]-4-(trifluoromethyl)benzamide
CID 77445013
2-cyclopropyl-6-methoxy-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 53339900
N-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide
CID 90290977
2-methylsulfanyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 87369227
2-ethyl-6-methyl-N-[(3R,4R)-4-pyrrolidin-1-yloxan-3-yl]-4-(trifluoromethyl)benzamide
CID 67359855
2-methylsulfanyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide
CID 154462356
2-methyl-N-[(1S,2R)-2-pyrrolidin-1-ylcyclohexyl]-4,6-bis(trifluoromethyl)benzamide
CID 58062892
N-[(1R,2S)-2-pyrrolidin-1-ylcyclopentyl]-2,4-bis(trifluoromethyl)benzamide
CID 58063002
N-[(4S)-4-(cyclohexylamino)oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide
CID 90290966

Frequently Asked Questions

What is the IUPAC name of bis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide?
The IUPAC name of bis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide (CID 87377616) is bis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide.
What is the SMILES notation for bis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide?
The canonical SMILES for bis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide is Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1C(=O)N[C@H]1COCC[C@@H]1N1CCCC1.O=C(NC1COCCC1N1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1.O=C(NC1COCCC1N1CCCC1)c1ccc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of bis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide?
The InChIKey is UQFCONJOYIZKDZ-IHHVMXMDSA-N. The full InChI is InChI=1S/2C20H25F3N2O2.C19H22F6N2O2/c2*21-20(22,23)14-5-6-15(16(11-14)13-3-4-13)19(26)24-17-12-27-10-7-18(17)25-8-1-2-9-25;1-11-8-12(18(20,21)22)9-13(19(23,24)25)16(11)17(28)26-14-10-29-7-4-15(14)27-5-2-3-6-27/h2*5-6,11,13,17-18H,1-4,7-10,12H2,(H,24,26);8-9,14-15H,2-7,10H2,1H3,(H,26,28)/t;;14-,15-/m..0/s1.
What are the key properties of bis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide?
bis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide has a molecular weight of 1189.24 g/mol, XLogP of 11.15, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87377616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).