N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide

About N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide

N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide (PubChem CID 166881247) has the molecular formula C35H46FN5O5 and a molecular weight of 635.78 g/mol. Its IUPAC name is N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide.

Molecular Properties

Compound Name	N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide
PubChem CID	166881247
Molecular Formula	C35H46FN5O5
Molecular Weight	635.78 g/mol
Exact Mass	635.35
IUPAC Name	N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide
SMILES	CC(=O)Nc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)C(C=O)(CNC(C)C)C2)c1
InChI	InChI=1S/C35H46FN5O5/c1-23(2)38-20-35(22-42)21-40(33(44)27-15-28(36)18-29(16-27)39-24(3)43)13-14-41(35)34(45)26-9-10-32(46-30-11-12-37-19-30)31(17-26)25-7-5-4-6-8-25/h9-10,15-18,22-23,25,30,37-38H,4-8,11-14,19-21H2,1-3H3,(H,39,43)/t30-,35?/m0/s1
InChIKey	HAPPLTNBYITMLF-KIYCQYGCSA-N
XLogP	4.11
TPSA	120.08 Å²
H-Bond Donors	3
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	46
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.78
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide?

The IUPAC name of N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide (CID 166881247) is N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide.

What is the SMILES notation for N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide?

The canonical SMILES for N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide is CC(=O)Nc1cc(F)cc(C(=O)N2CCN(C(=O)c3ccc(O[C@H]4CCNC4)c(C4CCCCC4)c3)C(C=O)(CNC(C)C)C2)c1.

What is the InChIKey of N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide?

The InChIKey is HAPPLTNBYITMLF-KIYCQYGCSA-N. The full InChI is InChI=1S/C35H46FN5O5/c1-23(2)38-20-35(22-42)21-40(33(44)27-15-28(36)18-29(16-27)39-24(3)43)13-14-41(35)34(45)26-9-10-32(46-30-11-12-37-19-30)31(17-26)25-7-5-4-6-8-25/h9-10,15-18,22-23,25,30,37-38H,4-8,11-14,19-21H2,1-3H3,(H,39,43)/t30-,35?/m0/s1.

What are the key properties of N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide?

N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide has a molecular weight of 635.78 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[3-cyclohexyl-4-[(3S)-pyrrolidin-3-yl]oxybenzoyl]-3-formyl-3-[(propan-2-ylamino)methyl]piperazine-1-carbonyl]-5-fluorophenyl]acetamide is sourced from PubChem (CID 166881247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).