N-[2-[[(3R)-3-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

C27H34F3N5O3 — CID 69366142

IUPACN-[2-[[(3R)-3-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)c1ccc(C2(O)CCC([C@]3(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CCNC3)CC2)cn1
InChIInChI=1S/C27H34F3N5O3/c1-35(2)22-7-6-21(15-32-22)26(38)10-8-19(9-11-26)25(12-13-31-17-25)34-23(36)16-33-24(37)18-4-3-5-20(14-18)27(28,29)30/h3-7,14-15,19,31,38H,8-13,16-17H2,1-2H3,(H,33,37)(H,34,36)/t19?,25-,26?/m0/s1
InChIKeyDDHXDSLNQPMUPP-GXJVVJEWSA-N
MW533.60 g/mol
LogP2.82
Rot. Bonds7

About N-[2-[[(3R)-3-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide

N-[2-[[(3R)-3-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (PubChem CID 69366142) has the molecular formula C27H34F3N5O3 and a molecular weight of 533.60 g/mol. Its IUPAC name is N-[2-[[(3R)-3-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-[[(3R)-3-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
PubChem CID69366142
Molecular FormulaC27H34F3N5O3
Molecular Weight533.60 g/mol
Exact Mass533.26
IUPAC NameN-[2-[[(3R)-3-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide
SMILESCN(C)c1ccc(C2(O)CCC([C@]3(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CCNC3)CC2)cn1
InChIInChI=1S/C27H34F3N5O3/c1-35(2)22-7-6-21(15-32-22)26(38)10-8-19(9-11-26)25(12-13-31-17-25)34-23(36)16-33-24(37)18-4-3-5-20(14-18)27(28,29)30/h3-7,14-15,19,31,38H,8-13,16-17H2,1-2H3,(H,33,37)(H,34,36)/t19?,25-,26?/m0/s1
InChIKeyDDHXDSLNQPMUPP-GXJVVJEWSA-N
XLogP2.82
TPSA106.59 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 52.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3R)-3-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-[[(3R)-3-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide (CID 69366142) is N-[2-[[(3R)-3-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-[[(3R)-3-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-[[(3R)-3-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is CN(C)c1ccc(C2(O)CCC([C@]3(NC(=O)CNC(=O)c4cccc(C(F)(F)F)c4)CCNC3)CC2)cn1.
What is the InChIKey of N-[2-[[(3R)-3-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is DDHXDSLNQPMUPP-GXJVVJEWSA-N. The full InChI is InChI=1S/C27H34F3N5O3/c1-35(2)22-7-6-21(15-32-22)26(38)10-8-19(9-11-26)25(12-13-31-17-25)34-23(36)16-33-24(37)18-4-3-5-20(14-18)27(28,29)30/h3-7,14-15,19,31,38H,8-13,16-17H2,1-2H3,(H,33,37)(H,34,36)/t19?,25-,26?/m0/s1.
What are the key properties of N-[2-[[(3R)-3-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide?
N-[2-[[(3R)-3-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 533.60 g/mol, XLogP of 2.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3R)-3-[4-[6-(dimethylamino)-3-pyridinyl]-4-hydroxycyclohexyl]pyrrolidin-3-yl]amino]-2-oxoethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 69366142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).