tert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate

C28H30F7N3O3 — CID 87611441

IUPACtert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)NC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H30F7N3O3/c1-16-11-20(29)5-6-21(16)22-15-37(24(40)41-25(2,3)4)9-10-38(22)23(39)36-26(7-8-26)17-12-18(27(30,31)32)14-19(13-17)28(33,34)35/h5-6,11-14,22H,7-10,15H2,1-4H3,(H,36,39)/t22-/m1/s1
InChIKeyLKEBCJFLMKFTLK-JOCHJYFZSA-N
MW589.55 g/mol
LogP7.16
Rot. Bonds3

About tert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate

tert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate (PubChem CID 87611441) has the molecular formula C28H30F7N3O3 and a molecular weight of 589.55 g/mol. Its IUPAC name is tert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
PubChem CID87611441
Molecular FormulaC28H30F7N3O3
Molecular Weight589.55 g/mol
Exact Mass589.22
IUPAC Nametert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
SMILESCc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)NC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C28H30F7N3O3/c1-16-11-20(29)5-6-21(16)22-15-37(24(40)41-25(2,3)4)9-10-38(22)23(39)36-26(7-8-26)17-12-18(27(30,31)32)14-19(13-17)28(33,34)35/h5-6,11-14,22H,7-10,15H2,1-4H3,(H,36,39)/t22-/m1/s1
InChIKeyLKEBCJFLMKFTLK-JOCHJYFZSA-N
XLogP7.16
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.55
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 87985080
tert-butyl (3S,4S)-4-[[2-[3,5-bis(trifluoromethyl)phenyl]acetyl]-methylamino]-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
CID 58990691
(3R)-4-[[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
CID 91159762
tert-butyl 2-(4-fluoro-2-methylphenyl)-4-(2-methyl-2-prop-2-enylpent-4-enoyl)piperazine-1-carboxylate
CID 129211946
tert-butyl 4-[(2R,4S)-1-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-methylcarbamoyl]-2-(4-fluoro-2-methylphenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 90919304
tert-butyl (3S,4S)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990725
tert-butyl (3S,4R)-3-(4-fluoro-2-methylphenyl)-4-(methylamino)piperidine-1-carboxylate
CID 58990730
tert-butyl (3S)-3-amino-4-(4-fluoro-2-methylphenyl)pyrrolidine-1-carboxylate
CID 155346444
2-[4-[4-[[(2R)-2-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carbonyl]cyclohexyl]acetic acid
CID 135353834
tert-butyl 4-(4-fluoro-2-methylphenyl)-3-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 69428553
(2R,4S)-2-(4-fluoro-2-methylphenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidine-1-carboxylic acid
CID 21029362
tert-butyl (3S,4R)-4-(4-fluoro-2-methylanilino)-3-methylpiperidine-1-carboxylate
CID 169122724

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate (CID 87611441) is tert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate is Cc1cc(F)ccc1[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)NC1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate?
The InChIKey is LKEBCJFLMKFTLK-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H30F7N3O3/c1-16-11-20(29)5-6-21(16)22-15-37(24(40)41-25(2,3)4)9-10-38(22)23(39)36-26(7-8-26)17-12-18(27(30,31)32)14-19(13-17)28(33,34)35/h5-6,11-14,22H,7-10,15H2,1-4H3,(H,36,39)/t22-/m1/s1.
What are the key properties of tert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate?
tert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate has a molecular weight of 589.55 g/mol, XLogP of 7.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]carbamoyl]-3-(4-fluoro-2-methylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 87611441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).