N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methoxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

C29H40F2N2O3 — CID 52948018

IUPACN-[(2S,3R)-4-[[1-(3-tert-butyl-5-methoxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCOc1cc(C(C)(C)C)cc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIInChI=1S/C29H40F2N2O3/c1-19(34)33-26(13-20-11-23(30)17-24(31)12-20)27(35)18-32-29(9-7-6-8-10-29)22-14-21(28(2,3)4)15-25(16-22)36-5/h11-12,14-17,26-27,32,35H,6-10,13,18H2,1-5H3,(H,33,34)/t26-,27+/m0/s1
InChIKeyTXALSADLOJSTLV-RRPNLBNLSA-N
MW502.65 g/mol
LogP5.13
Rot. Bonds9

About N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methoxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide

N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methoxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (PubChem CID 52948018) has the molecular formula C29H40F2N2O3 and a molecular weight of 502.65 g/mol. Its IUPAC name is N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methoxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[[1-(3-tert-butyl-5-methoxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
PubChem CID52948018
Molecular FormulaC29H40F2N2O3
Molecular Weight502.65 g/mol
Exact Mass502.30
IUPAC NameN-[(2S,3R)-4-[[1-(3-tert-butyl-5-methoxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
SMILESCOc1cc(C(C)(C)C)cc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1
InChIInChI=1S/C29H40F2N2O3/c1-19(34)33-26(13-20-11-23(30)17-24(31)12-20)27(35)18-32-29(9-7-6-8-10-29)22-14-21(28(2,3)4)15-25(16-22)36-5/h11-12,14-17,26-27,32,35H,6-10,13,18H2,1-5H3,(H,33,34)/t26-,27+/m0/s1
InChIKeyTXALSADLOJSTLV-RRPNLBNLSA-N
XLogP5.13
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 9916309
N~3~-{(1S,2R)-1-(3,5-Difluorobenzyl)-2-hydroxy-3-[(3-methoxybenzyl)amino]propyl}-N~1~,N~1~-dipropylbenzene-1,3,5-tricarboxamide
CID 16129583
1-N-[(2S,3R)-3-hydroxy-4-[2-(3-methoxyphenyl)propan-2-ylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 71520763
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[[(2S,4S)-6-(2,2-dimethylpropyl)-2-methyl-2-propyl-3,4-dihydrochromen-4-yl]amino]-3-hydroxybutan-2-yl]acetamide
CID 73347547
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CID 10049905
5-acetyl-N1-((2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-(3-methoxybenzylamino)butan-2-yl)-N3,N3-dipropylisophthalamide
CID 15940224
N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-3-{[(4S)-6-isopropoxy-3,4-dihydro-2H-chromen-4-yl]amino}propyl)acetamide
CID 58909353
CID 59458594
CID 59458594
CID 59458732
CID 59458732
CID 59459021
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CID 59459492
CID 59459492
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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methoxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The IUPAC name of N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methoxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide (CID 52948018) is N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methoxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide.
What is the SMILES notation for N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methoxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The canonical SMILES for N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methoxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is COc1cc(C(C)(C)C)cc(C2(NC[C@@H](O)[C@H](Cc3cc(F)cc(F)c3)NC(C)=O)CCCCC2)c1.
What is the InChIKey of N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methoxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
The InChIKey is TXALSADLOJSTLV-RRPNLBNLSA-N. The full InChI is InChI=1S/C29H40F2N2O3/c1-19(34)33-26(13-20-11-23(30)17-24(31)12-20)27(35)18-32-29(9-7-6-8-10-29)22-14-21(28(2,3)4)15-25(16-22)36-5/h11-12,14-17,26-27,32,35H,6-10,13,18H2,1-5H3,(H,33,34)/t26-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methoxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide?
N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methoxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide has a molecular weight of 502.65 g/mol, XLogP of 5.13, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[[1-(3-tert-butyl-5-methoxyphenyl)cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide is sourced from PubChem (CID 52948018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).