4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine

C31H38F2N4O4S — CID 67038519

IUPAC4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine
SMILESCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2ccc(OCc3ccc(CNS(=O)O)cc3)cc2)CC1
InChIInChI=1S/C31H38F2N4O4S/c1-2-3-16-37(31(38)35-30-13-10-26(32)19-29(30)33)27-14-17-36(18-15-27)21-24-8-11-28(12-9-24)41-22-25-6-4-23(5-7-25)20-34-42(39)40/h4-13,19,27,34H,2-3,14-18,20-22H2,1H3,(H,35,38)(H,39,40)
InChIKeyMNVDGWMQAASNHC-UHFFFAOYSA-N
MW600.73 g/mol
LogP6.07
Rot. Bonds13

About 4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine

4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine (PubChem CID 67038519) has the molecular formula C31H38F2N4O4S and a molecular weight of 600.73 g/mol. Its IUPAC name is 4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine
PubChem CID67038519
Molecular FormulaC31H38F2N4O4S
Molecular Weight600.73 g/mol
Exact Mass600.26
IUPAC Name4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine
SMILESCCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2ccc(OCc3ccc(CNS(=O)O)cc3)cc2)CC1
InChIInChI=1S/C31H38F2N4O4S/c1-2-3-16-37(31(38)35-30-13-10-26(32)19-29(30)33)27-14-17-36(18-15-27)21-24-8-11-28(12-9-24)41-22-25-6-4-23(5-7-25)20-34-42(39)40/h4-13,19,27,34H,2-3,14-18,20-22H2,1H3,(H,35,38)(H,39,40)
InChIKeyMNVDGWMQAASNHC-UHFFFAOYSA-N
XLogP6.07
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.73
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[butyl(butylcarbamoyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine
CID 67037970
1-butyl-3-(2,4-difluorophenyl)-1-[1-[[4-(4-morpholin-4-ylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]urea
CID 66814362
1-butyl-3-(2,4-difluorophenyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]urea
CID 151280173
4-[butyl-[[3-[(sulfinoamino)methyl]phenyl]carbamoyl]amino]-1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidine
CID 67037858
1-butyl-3-(2,4-difluorophenyl)-1-[1-[[5-[4-(methanesulfonamido)phenoxy]-2-pyridinyl]methyl]piperidin-4-yl]urea;hydrochloride
CID 66814762
5-[[butyl-[1-[[4-(4-carbamoylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 66813980
1-butyl-3-[2,4-difluoro-5-(hydroxymethyl)phenyl]-1-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]urea
CID 66814537
5-[[butyl-[1-[[4-[4-(methanesulfonamido)phenoxy]phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzoic acid
CID 67038647
5-[[butyl-[1-[[4-(4-methylsulfonylphenoxy)phenyl]methyl]piperidin-4-yl]carbamoyl]amino]-2,4-difluorobenzamide
CID 11592528
4-[butylcarbamoyl(cyclohexylmethyl)amino]-1-[[4-[4-[(sulfinoamino)methyl]phenoxy]phenyl]methyl]piperidine
CID 67038776
2-[[butyl(cyclopropyl)carbamoyl]amino]-5-fluorobenzoic acid
CID 61443329
[4-[[4-[[4-[butyl-[(5-carbamoyl-2,4-difluorophenyl)carbamoyl]amino]piperidin-1-yl]methyl]phenyl]methyl]anilino]methanesulfinic acid
CID 174598344

Frequently Asked Questions

What is the IUPAC name of 4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine?
The IUPAC name of 4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine (CID 67038519) is 4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine.
What is the SMILES notation for 4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine?
The canonical SMILES for 4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine is CCCCN(C(=O)Nc1ccc(F)cc1F)C1CCN(Cc2ccc(OCc3ccc(CNS(=O)O)cc3)cc2)CC1.
What is the InChIKey of 4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine?
The InChIKey is MNVDGWMQAASNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2N4O4S/c1-2-3-16-37(31(38)35-30-13-10-26(32)19-29(30)33)27-14-17-36(18-15-27)21-24-8-11-28(12-9-24)41-22-25-6-4-23(5-7-25)20-34-42(39)40/h4-13,19,27,34H,2-3,14-18,20-22H2,1H3,(H,35,38)(H,39,40).
What are the key properties of 4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine?
4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine has a molecular weight of 600.73 g/mol, XLogP of 6.07, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[butyl-[(2,4-difluorophenyl)carbamoyl]amino]-1-[[4-[[4-[(sulfinoamino)methyl]phenyl]methoxy]phenyl]methyl]piperidine is sourced from PubChem (CID 67038519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).