N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide

C27H24ClFN2O5 — CID 155264963

IUPACN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide
SMILESCc1oc(-c2ccccc2)cc1C(=O)NC12CC(=C(NC(=O)COc3ccc(Cl)c(F)c3)[C@@H](O)C1)C2
InChIInChI=1S/C27H24ClFN2O5/c1-15-19(10-23(36-15)16-5-3-2-4-6-16)26(34)31-27-11-17(12-27)25(22(32)13-27)30-24(33)14-35-18-7-8-20(28)21(29)9-18/h2-10,22,32H,11-14H2,1H3,(H,30,33)(H,31,34)/t22-/m0/s1
InChIKeyWNKNOSJJJKKVOS-QFIPXVFZSA-N
MW510.95 g/mol
LogP4.52
Rot. Bonds7

About N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide

N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide (PubChem CID 155264963) has the molecular formula C27H24ClFN2O5 and a molecular weight of 510.95 g/mol. Its IUPAC name is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide
PubChem CID155264963
Molecular FormulaC27H24ClFN2O5
Molecular Weight510.95 g/mol
Exact Mass510.14
IUPAC NameN-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide
SMILESCc1oc(-c2ccccc2)cc1C(=O)NC12CC(=C(NC(=O)COc3ccc(Cl)c(F)c3)[C@@H](O)C1)C2
InChIInChI=1S/C27H24ClFN2O5/c1-15-19(10-23(36-15)16-5-3-2-4-6-16)26(34)31-27-11-17(12-27)25(22(32)13-27)30-24(33)14-35-18-7-8-20(28)21(29)9-18/h2-10,22,32H,11-14H2,1H3,(H,30,33)(H,31,34)/t22-/m0/s1
InChIKeyWNKNOSJJJKKVOS-QFIPXVFZSA-N
XLogP4.52
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.95
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide with MolForge

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Related Compounds

N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]pyridazine-3-carboxamide
CID 155264592
2-amino-N-[5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-2-bicyclo[3.1.1]hept-1-enyl]cyclohepta-1,4,6-triene-1-carboxamide
CID 155264457
2-(4-chloro-3-fluorophenoxy)-N-[(3S,6R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3,6-dihydroxy-2-bicyclo[3.1.1]hept-1-enyl]acetamide
CID 155302975
N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyridine-2-carboxamide
CID 155265175
N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-6-(difluoromethyl)pyridine-3-carboxamide
CID 155264640
N-[(3S)-4-[[2-(3,4-dichlorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-5-(difluoromethyl)pyrazine-2-carboxamide
CID 155264543
[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]carbamic acid
CID 155254489
2-(4-chloro-3-fluorophenoxy)-N-[(2R,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 154699055
2-(4-chloro-3-fluorophenoxy)-N-[(1R,2S,4R,5S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155285831
2-(4-chloro-3-fluorophenoxy)-N-[(2S,5R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2,5-dihydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 142585911
N-[3-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-1-bicyclo[1.1.1]pentanyl]-2-methyl-1H-pyrrole-3-carboxamide
CID 162299196
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]-6-methylpyridine-2-carboxamide
CID 155123683

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide?
The IUPAC name of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide (CID 155264963) is N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide.
What is the SMILES notation for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide?
The canonical SMILES for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide is Cc1oc(-c2ccccc2)cc1C(=O)NC12CC(=C(NC(=O)COc3ccc(Cl)c(F)c3)[C@@H](O)C1)C2.
What is the InChIKey of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide?
The InChIKey is WNKNOSJJJKKVOS-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24ClFN2O5/c1-15-19(10-23(36-15)16-5-3-2-4-6-16)26(34)31-27-11-17(12-27)25(22(32)13-27)30-24(33)14-35-18-7-8-20(28)21(29)9-18/h2-10,22,32H,11-14H2,1H3,(H,30,33)(H,31,34)/t22-/m0/s1.
What are the key properties of N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide?
N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide has a molecular weight of 510.95 g/mol, XLogP of 4.52, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-3-hydroxy-1-bicyclo[3.1.1]hept-4-enyl]-2-methyl-5-phenylfuran-3-carboxamide is sourced from PubChem (CID 155264963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).